REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hwj_1_A DATA FIRST_RESID 1722 DATA SEQUENCE LNRFTKTSQG RSWNTGNGSP DAICFAVDKP GIVVVGFAVY GGGGIHEYEL DATA SEQUENCE EVLVDXXXXX XXXXXXXRWT SLELVKGTYT TDDSPSDIAE IRLDKVVPLK DATA SEQUENCE ENVKYAVRLR NYGSRTANGD GGXTTVQCPD GVTFTFSTCS LSSNGTNQTR DATA SEQUENCE GQIPQILYYR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1722 L HA 0.000 nan 4.340 nan 0.000 0.249 1722 L C 0.000 176.802 176.870 -0.114 0.000 1.165 1722 L CA 0.000 54.806 54.840 -0.058 0.000 0.813 1722 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 1723 N N 0.416 119.050 118.700 -0.109 0.000 2.529 1723 N HA 0.244 4.984 4.740 -0.000 0.000 0.278 1723 N C 1.145 176.507 175.510 -0.246 0.000 1.146 1723 N CA -0.010 52.948 53.050 -0.154 0.000 0.980 1723 N CB 1.922 40.370 38.487 -0.064 0.000 1.124 1723 N HN 0.463 nan 8.380 nan 0.000 0.458 1724 R N 1.735 121.928 120.500 -0.511 0.000 2.133 1724 R HA -0.118 4.222 4.340 -0.000 0.000 0.247 1724 R C 0.064 175.949 176.300 -0.692 0.000 1.151 1724 R CA 1.385 56.944 56.100 -0.902 0.000 0.971 1724 R CB -0.144 29.165 30.300 -1.652 0.000 0.866 1724 R HN 0.431 nan 8.270 nan 0.000 0.447 1725 F N -0.645 119.203 119.950 -0.171 0.000 2.422 1725 F HA 0.142 4.669 4.527 -0.000 0.000 0.333 1725 F C 1.642 177.407 175.800 -0.058 0.000 1.095 1725 F CA -0.798 57.143 58.000 -0.099 0.000 1.038 1725 F CB 1.529 40.492 39.000 -0.060 0.000 1.156 1725 F HN -0.107 nan 8.300 nan 0.000 0.483 1726 T N -1.750 112.891 114.554 0.146 0.000 3.067 1726 T HA 0.106 4.455 4.350 -0.000 0.000 0.261 1726 T C 0.235 174.978 174.700 0.071 0.000 1.110 1726 T CA 0.462 62.609 62.100 0.078 0.000 1.113 1726 T CB -0.310 68.590 68.868 0.052 0.000 0.917 1726 T HN 0.672 nan 8.240 nan 0.000 0.499 1727 K N -0.488 119.962 120.400 0.083 0.000 2.533 1727 K HA 0.581 4.901 4.320 -0.000 0.000 0.284 1727 K C -1.661 174.908 176.600 -0.051 0.000 1.025 1727 K CA -0.970 55.327 56.287 0.017 0.000 0.900 1727 K CB 1.407 33.904 32.500 -0.004 0.000 1.519 1727 K HN -0.118 nan 8.250 nan 0.000 0.432 1728 T N 0.934 115.430 114.554 -0.096 0.000 2.918 1728 T HA 0.345 4.695 4.350 -0.000 0.000 0.286 1728 T C -0.323 174.250 174.700 -0.212 0.000 1.026 1728 T CA -0.758 61.213 62.100 -0.215 0.000 1.031 1728 T CB 1.453 70.226 68.868 -0.159 0.000 1.046 1728 T HN 0.710 nan 8.240 nan 0.000 0.479 1729 S N 1.175 116.696 115.700 -0.299 0.000 2.579 1729 S HA 0.467 4.937 4.470 -0.000 0.000 0.275 1729 S C 0.398 174.915 174.600 -0.138 0.000 1.345 1729 S CA -0.691 57.388 58.200 -0.203 0.000 1.031 1729 S CB 0.003 63.071 63.200 -0.220 0.000 0.892 1729 S HN 0.980 nan 8.310 nan 0.000 0.529 1730 Q N 1.172 120.921 119.800 -0.086 0.000 2.313 1730 Q HA 0.518 4.858 4.340 -0.000 0.000 0.266 1730 Q C 1.163 177.132 176.000 -0.052 0.000 0.989 1730 Q CA -0.109 55.659 55.803 -0.058 0.000 0.890 1730 Q CB -0.742 27.974 28.738 -0.037 0.000 1.200 1730 Q HN 2.451 nan 8.270 nan 0.000 0.396 1731 G N 1.379 110.152 108.800 -0.044 0.000 2.740 1731 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.250 1731 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.250 1731 G C -0.173 174.708 174.900 -0.031 0.000 1.358 1731 G CA -0.010 45.074 45.100 -0.028 0.000 0.897 1731 G HN 1.064 nan 8.290 nan 0.000 0.567 1732 R N 0.556 121.053 120.500 -0.004 0.000 2.755 1732 R HA 0.429 4.769 4.340 -0.000 0.000 0.268 1732 R C 1.037 177.359 176.300 0.037 0.000 1.295 1732 R CA 0.321 56.432 56.100 0.018 0.000 1.379 1732 R CB 0.462 30.787 30.300 0.041 0.000 1.170 1732 R HN 0.564 nan 8.270 nan 0.000 0.584 1733 S N 0.099 115.827 115.700 0.047 0.000 2.539 1733 S HA 0.068 4.538 4.470 -0.000 0.000 0.221 1733 S C 0.137 174.786 174.600 0.082 0.000 0.987 1733 S CA -0.657 57.571 58.200 0.046 0.000 0.929 1733 S CB 0.349 63.566 63.200 0.028 0.000 0.832 1733 S HN 0.555 nan 8.310 nan 0.000 0.492 1734 W N 4.106 125.362 121.300 -0.072 0.000 2.387 1734 W HA 0.365 5.025 4.660 -0.000 0.000 0.310 1734 W C -1.178 175.323 176.519 -0.030 0.000 1.181 1734 W CA -0.928 56.377 57.345 -0.067 0.000 1.333 1734 W CB 0.359 29.759 29.460 -0.101 0.000 1.286 1734 W HN 0.108 nan 8.180 nan 0.000 0.455 1735 N N 2.637 121.106 118.700 -0.385 0.000 2.492 1735 N HA -0.062 4.678 4.740 -0.000 0.000 0.262 1735 N C 1.408 176.795 175.510 -0.204 0.000 1.202 1735 N CA 0.601 53.498 53.050 -0.255 0.000 0.926 1735 N CB 1.316 39.623 38.487 -0.300 0.000 1.078 1735 N HN 0.403 nan 8.380 nan 0.000 0.454 1736 T N -1.780 112.752 114.554 -0.036 0.000 3.067 1736 T HA 0.065 4.415 4.350 -0.000 0.000 0.261 1736 T C 1.284 175.931 174.700 -0.088 0.000 1.110 1736 T CA 0.461 62.559 62.100 -0.004 0.000 1.113 1736 T CB -0.326 68.578 68.868 0.060 0.000 0.917 1736 T HN 0.679 nan 8.240 nan 0.000 0.499 1737 G N 2.305 111.045 108.800 -0.101 0.000 2.296 1737 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.282 1737 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.282 1737 G C 0.299 175.147 174.900 -0.087 0.000 1.014 1737 G CA 0.667 45.710 45.100 -0.096 0.000 0.812 1737 G HN 1.082 nan 8.290 nan 0.000 0.508 1738 N N -1.655 116.994 118.700 -0.085 0.000 2.686 1738 N HA 0.062 4.802 4.740 -0.000 0.000 0.261 1738 N C 1.566 176.937 175.510 -0.232 0.000 1.001 1738 N CA 2.701 55.718 53.050 -0.054 0.000 0.764 1738 N CB -1.077 37.457 38.487 0.078 0.000 0.898 1738 N HN 2.195 nan 8.380 nan 0.000 0.544 1739 G N -1.511 106.889 108.800 -0.666 0.000 2.176 1739 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 1739 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 1739 G C 0.077 174.844 174.900 -0.222 0.000 0.986 1739 G CA 0.509 45.170 45.100 -0.732 0.000 0.643 1739 G HN 1.357 nan 8.290 nan 0.000 0.522 1740 S N 2.358 117.970 115.700 -0.147 0.000 2.531 1740 S HA 0.548 5.018 4.470 -0.000 0.000 0.279 1740 S C -1.681 172.893 174.600 -0.044 0.000 1.305 1740 S CA -0.381 57.780 58.200 -0.064 0.000 1.058 1740 S CB 1.054 64.220 63.200 -0.057 0.000 0.899 1740 S HN 0.326 nan 8.310 nan 0.000 0.493 1741 P HA 0.336 nan 4.420 nan 0.000 0.280 1741 P C -1.131 176.184 177.300 0.026 0.000 1.244 1741 P CA -0.349 62.749 63.100 -0.004 0.000 0.784 1741 P CB 0.632 32.328 31.700 -0.008 0.000 0.913 1742 D N 1.269 121.694 120.400 0.042 0.000 2.278 1742 D HA 0.590 5.230 4.640 -0.000 0.000 0.245 1742 D C -0.537 175.775 176.300 0.020 0.000 1.052 1742 D CA -0.098 53.952 54.000 0.083 0.000 0.834 1742 D CB 2.287 43.177 40.800 0.149 0.000 1.194 1742 D HN 0.390 nan 8.370 nan 0.000 0.481 1743 A N 2.123 124.954 122.820 0.018 0.000 2.539 1743 A HA 0.720 5.040 4.320 -0.000 0.000 0.296 1743 A C -1.513 176.084 177.584 0.021 0.000 1.073 1743 A CA -0.575 51.446 52.037 -0.027 0.000 0.700 1743 A CB 1.670 20.614 19.000 -0.094 0.000 1.296 1743 A HN 0.423 nan 8.150 nan 0.000 0.405 1744 I N 0.322 120.918 120.570 0.044 0.000 2.619 1744 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 1744 I C -0.731 175.525 176.117 0.232 0.000 1.100 1744 I CA -0.321 61.064 61.300 0.143 0.000 1.043 1744 I CB 1.686 39.779 38.000 0.156 0.000 1.239 1744 I HN 0.707 nan 8.210 nan 0.000 0.420 1745 C N 7.399 126.841 119.300 0.236 0.000 2.452 1745 C HA 0.705 5.165 4.460 -0.000 0.000 0.379 1745 C C -0.272 174.951 174.990 0.389 0.000 1.275 1745 C CA -0.296 58.864 59.018 0.236 0.000 2.056 1745 C CB -0.917 26.946 27.740 0.206 0.000 2.506 1745 C HN 0.580 nan 8.230 nan 0.000 0.560 1746 F N 0.986 121.046 119.950 0.183 0.000 2.613 1746 F HA 0.909 5.436 4.527 -0.000 0.000 0.314 1746 F C -0.354 175.486 175.800 0.066 0.000 1.075 1746 F CA -0.926 57.107 58.000 0.055 0.000 0.945 1746 F CB 1.194 40.238 39.000 0.072 0.000 1.310 1746 F HN 0.686 nan 8.300 nan 0.000 0.467 1747 A N 1.231 124.064 122.820 0.021 0.000 2.594 1747 A HA 0.804 5.124 4.320 -0.000 0.000 0.295 1747 A C -1.400 176.040 177.584 -0.239 0.000 1.071 1747 A CA -0.440 51.554 52.037 -0.072 0.000 0.685 1747 A CB 1.541 20.503 19.000 -0.063 0.000 1.285 1747 A HN 1.766 nan 8.150 nan 0.000 0.405 1748 V N -0.876 118.854 119.914 -0.307 0.000 2.815 1748 V HA 0.599 4.719 4.120 -0.000 0.000 0.314 1748 V C 0.488 176.415 176.094 -0.279 0.000 1.064 1748 V CA -0.290 61.719 62.300 -0.485 0.000 0.952 1748 V CB 1.808 33.190 31.823 -0.736 0.000 1.020 1748 V HN 0.824 nan 8.190 nan 0.000 0.439 1749 D N 1.037 121.275 120.400 -0.269 0.000 2.219 1749 D HA 0.028 4.667 4.640 -0.000 0.000 0.205 1749 D C 0.612 176.833 176.300 -0.132 0.000 0.970 1749 D CA 1.393 55.295 54.000 -0.163 0.000 0.851 1749 D CB 0.315 41.029 40.800 -0.143 0.000 0.943 1749 D HN 0.584 nan 8.370 nan 0.000 0.488 1750 K N -0.183 120.120 120.400 -0.161 0.000 2.444 1750 K HA 0.430 4.750 4.320 -0.000 0.000 0.252 1750 K C -2.620 173.916 176.600 -0.106 0.000 0.993 1750 K CA -1.751 54.470 56.287 -0.110 0.000 0.847 1750 K CB 1.872 34.318 32.500 -0.090 0.000 1.340 1750 K HN -0.128 nan 8.250 nan 0.000 0.446 1751 P HA 0.241 nan 4.420 nan 0.000 0.280 1751 P C 0.400 177.673 177.300 -0.045 0.000 1.272 1751 P CA 0.061 63.129 63.100 -0.054 0.000 0.819 1751 P CB 0.677 32.359 31.700 -0.030 0.000 1.122 1752 G N -0.452 108.324 108.800 -0.039 0.000 2.176 1752 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.253 1752 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.253 1752 G C 0.094 174.971 174.900 -0.039 0.000 0.979 1752 G CA -0.378 44.711 45.100 -0.019 0.000 0.641 1752 G HN 0.457 nan 8.290 nan 0.000 0.530 1753 I N 1.309 121.828 120.570 -0.085 0.000 2.496 1753 I HA 0.396 4.566 4.170 -0.000 0.000 0.285 1753 I C 0.585 176.603 176.117 -0.166 0.000 1.080 1753 I CA -0.268 60.971 61.300 -0.103 0.000 1.404 1753 I CB 1.189 39.058 38.000 -0.220 0.000 1.403 1753 I HN -0.093 nan 8.210 nan 0.000 0.539 1754 V N 7.386 127.142 119.914 -0.264 0.000 2.483 1754 V HA 0.303 4.422 4.120 -0.000 0.000 0.297 1754 V C 0.040 175.951 176.094 -0.306 0.000 1.027 1754 V CA -0.766 61.309 62.300 -0.374 0.000 0.855 1754 V CB 2.212 33.619 31.823 -0.692 0.000 0.995 1754 V HN 0.412 nan 8.190 nan 0.000 0.424 1755 V N 6.023 125.830 119.914 -0.178 0.000 2.461 1755 V HA 0.191 4.311 4.120 -0.000 0.000 0.275 1755 V C 0.930 176.932 176.094 -0.154 0.000 1.047 1755 V CA 0.271 62.471 62.300 -0.166 0.000 0.955 1755 V CB 1.554 33.281 31.823 -0.160 0.000 0.988 1755 V HN 0.830 nan 8.190 nan 0.000 0.471 1756 V N 1.880 121.694 119.914 -0.167 0.000 3.643 1756 V HA 0.801 4.921 4.120 -0.000 0.000 0.280 1756 V C 0.625 176.638 176.094 -0.135 0.000 1.351 1756 V CA 0.879 63.128 62.300 -0.085 0.000 1.073 1756 V CB 0.011 31.844 31.823 0.017 0.000 0.863 1756 V HN 1.069 nan 8.190 nan 0.000 0.436 1757 G N -0.417 108.174 108.800 -0.348 0.000 2.315 1757 G HA2 0.512 4.472 3.960 -0.000 0.000 0.294 1757 G HA3 0.512 4.472 3.960 -0.000 0.000 0.294 1757 G C -1.864 172.529 174.900 -0.845 0.000 1.300 1757 G CA -0.613 44.274 45.100 -0.356 0.000 0.843 1757 G HN 0.179 nan 8.290 nan 0.000 0.527 1758 F N -0.220 119.643 119.950 -0.145 0.000 2.613 1758 F HA 0.787 5.314 4.527 -0.000 0.000 0.310 1758 F C 0.498 176.150 175.800 -0.246 0.000 1.085 1758 F CA -0.462 57.418 58.000 -0.200 0.000 0.945 1758 F CB 2.404 41.283 39.000 -0.201 0.000 1.298 1758 F HN 0.795 nan 8.300 nan 0.000 0.455 1759 A N 1.278 124.033 122.820 -0.108 0.000 2.303 1759 A HA 0.887 5.207 4.320 -0.000 0.000 0.317 1759 A C -0.931 176.472 177.584 -0.302 0.000 1.149 1759 A CA -0.614 51.282 52.037 -0.235 0.000 0.822 1759 A CB 1.066 19.906 19.000 -0.266 0.000 1.131 1759 A HN 1.074 nan 8.150 nan 0.000 0.493 1760 V N -0.754 118.902 119.914 -0.430 0.000 2.925 1760 V HA 0.674 4.794 4.120 -0.000 0.000 0.311 1760 V C -1.052 174.768 176.094 -0.458 0.000 1.104 1760 V CA -1.114 60.908 62.300 -0.462 0.000 0.954 1760 V CB 0.927 32.439 31.823 -0.518 0.000 1.022 1760 V HN 0.719 nan 8.190 nan 0.000 0.427 1761 Y N 2.132 122.308 120.300 -0.206 0.000 2.397 1761 Y HA 0.713 5.263 4.550 0.000 0.000 0.335 1761 Y C 1.186 177.072 175.900 -0.023 0.000 1.213 1761 Y CA 1.389 59.408 58.100 -0.136 0.000 1.391 1761 Y CB 1.354 39.708 38.460 -0.177 0.000 1.293 1761 Y HN 1.130 nan 8.280 nan 0.000 0.557 1762 G N -0.680 108.270 108.800 0.250 0.000 3.243 1762 G HA2 0.668 4.628 3.960 -0.000 0.000 0.248 1762 G HA3 0.668 4.628 3.960 -0.000 0.000 0.248 1762 G C -0.519 174.476 174.900 0.158 0.000 1.267 1762 G CA -0.549 44.705 45.100 0.257 0.000 0.906 1762 G HN 1.119 nan 8.290 nan 0.000 0.592 1763 G N -2.999 105.903 108.800 0.171 0.000 2.525 1763 G HA2 0.488 4.448 3.960 -0.000 0.000 0.685 1763 G HA3 0.488 4.448 3.960 -0.000 0.000 0.685 1763 G C 0.770 175.797 174.900 0.213 0.000 1.285 1763 G CA 0.672 45.859 45.100 0.146 0.000 0.849 1763 G HN 2.477 nan 8.290 nan 0.000 0.653 1764 G N -0.661 108.225 108.800 0.142 0.000 2.225 1764 G HA2 0.411 4.371 3.960 -0.000 0.000 0.267 1764 G HA3 0.411 4.371 3.960 -0.000 0.000 0.267 1764 G C 1.888 176.826 174.900 0.063 0.000 1.024 1764 G CA 1.072 46.239 45.100 0.112 0.000 0.784 1764 G HN 3.244 nan 8.290 nan 0.000 0.507 1765 G N -1.109 107.736 108.800 0.075 0.000 2.527 1765 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.227 1765 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.227 1765 G C 0.132 175.007 174.900 -0.041 0.000 1.291 1765 G CA -0.232 44.869 45.100 0.002 0.000 0.904 1765 G HN 1.252 nan 8.290 nan 0.000 0.577 1766 I N 1.719 122.216 120.570 -0.121 0.000 2.556 1766 I HA 0.376 4.546 4.170 -0.000 0.000 0.284 1766 I C 0.486 176.411 176.117 -0.319 0.000 1.114 1766 I CA 0.053 61.269 61.300 -0.141 0.000 1.418 1766 I CB 0.638 38.587 38.000 -0.085 0.000 1.394 1766 I HN 0.460 nan 8.210 nan 0.000 0.552 1767 H N 4.076 122.946 119.070 -0.333 0.000 2.569 1767 H HA 0.429 4.984 4.556 -0.000 0.000 0.357 1767 H C -0.877 174.424 175.328 -0.044 0.000 1.153 1767 H CA -0.709 55.189 56.048 -0.251 0.000 1.193 1767 H CB 1.318 30.795 29.762 -0.475 0.000 1.602 1767 H HN 0.483 nan 8.280 nan 0.000 0.523 1768 E N 1.713 122.034 120.200 0.202 0.000 2.197 1768 E HA 0.277 4.627 4.350 -0.000 0.000 0.281 1768 E C -1.174 175.676 176.600 0.417 0.000 0.995 1768 E CA -0.753 55.766 56.400 0.199 0.000 0.808 1768 E CB 1.152 30.890 29.700 0.064 0.000 1.093 1768 E HN 0.508 nan 8.360 nan 0.000 0.394 1769 Y N -0.121 120.358 120.300 0.298 0.000 2.545 1769 Y HA 0.546 5.096 4.550 -0.000 0.000 0.348 1769 Y C -0.902 175.140 175.900 0.236 0.000 1.002 1769 Y CA -1.257 57.029 58.100 0.311 0.000 1.039 1769 Y CB 1.248 39.894 38.460 0.309 0.000 1.271 1769 Y HN 0.333 nan 8.280 nan 0.000 0.467 1770 E N 3.752 124.187 120.200 0.392 0.000 2.176 1770 E HA 0.543 4.893 4.350 -0.000 0.000 0.267 1770 E C -2.196 174.580 176.600 0.293 0.000 0.893 1770 E CA -0.936 55.631 56.400 0.279 0.000 0.761 1770 E CB 1.853 31.672 29.700 0.199 0.000 1.133 1770 E HN 0.910 nan 8.360 nan 0.000 0.409 1771 L N 4.126 125.518 121.223 0.282 0.000 2.376 1771 L HA 0.508 4.848 4.340 -0.000 0.000 0.275 1771 L C -1.151 175.757 176.870 0.063 0.000 0.987 1771 L CA -0.360 54.550 54.840 0.116 0.000 0.828 1771 L CB 1.594 43.699 42.059 0.076 0.000 1.249 1771 L HN 0.625 nan 8.230 nan 0.000 0.409 1772 E N 3.502 123.693 120.200 -0.015 0.000 2.248 1772 E HA 0.566 4.916 4.350 -0.000 0.000 0.267 1772 E C -1.713 174.879 176.600 -0.013 0.000 0.877 1772 E CA -0.771 55.638 56.400 0.015 0.000 0.759 1772 E CB 2.380 32.090 29.700 0.018 0.000 1.182 1772 E HN 0.406 nan 8.360 nan 0.000 0.418 1773 V N 4.917 124.880 119.914 0.081 0.000 2.483 1773 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 1773 V C -0.421 175.765 176.094 0.153 0.000 1.035 1773 V CA -0.609 61.785 62.300 0.158 0.000 0.896 1773 V CB 1.074 33.083 31.823 0.310 0.000 0.986 1773 V HN 0.557 nan 8.190 nan 0.000 0.447 1774 L N 4.440 125.745 121.223 0.136 0.000 2.327 1774 L HA 0.796 5.136 4.340 -0.000 0.000 0.258 1774 L C -0.527 176.489 176.870 0.243 0.000 1.024 1774 L CA -0.738 54.194 54.840 0.154 0.000 0.825 1774 L CB 2.114 44.198 42.059 0.042 0.000 1.386 1774 L HN 0.447 nan 8.230 nan 0.000 0.417 1775 V N 0.289 120.358 119.914 0.258 0.000 2.709 1775 V HA 0.504 4.624 4.120 -0.000 0.000 0.308 1775 V C -1.048 175.060 176.094 0.023 0.000 1.062 1775 V CA -0.379 61.914 62.300 -0.011 0.000 0.901 1775 V CB 2.025 33.700 31.823 -0.247 0.000 1.003 1775 V HN 0.854 nan 8.190 nan 0.000 0.425 1790 W N 1.462 122.743 121.300 -0.033 0.000 2.532 1790 W HA 0.635 5.295 4.660 -0.000 0.000 0.321 1790 W C -0.182 176.322 176.519 -0.026 0.000 1.037 1790 W CA -0.550 56.771 57.345 -0.039 0.000 1.220 1790 W CB 2.838 32.284 29.460 -0.024 0.000 1.361 1790 W HN 0.707 nan 8.180 nan 0.000 0.468 1791 T N 1.812 116.499 114.554 0.221 0.000 2.794 1791 T HA 0.238 4.588 4.350 -0.000 0.000 0.280 1791 T C -0.084 174.708 174.700 0.154 0.000 0.987 1791 T CA -0.615 61.567 62.100 0.138 0.000 0.993 1791 T CB 1.510 70.418 68.868 0.067 0.000 0.939 1791 T HN 0.294 nan 8.240 nan 0.000 0.449 1792 S N 2.449 118.222 115.700 0.122 0.000 2.528 1792 S HA 0.297 4.767 4.470 -0.000 0.000 0.277 1792 S C 0.926 175.592 174.600 0.109 0.000 1.297 1792 S CA -0.683 57.582 58.200 0.109 0.000 1.052 1792 S CB -0.072 63.179 63.200 0.086 0.000 0.917 1792 S HN 0.639 nan 8.310 nan 0.000 0.492 1793 L N 2.621 123.922 121.223 0.129 0.000 2.537 1793 L HA 0.500 4.840 4.340 -0.000 0.000 0.224 1793 L C 0.220 177.163 176.870 0.123 0.000 1.065 1793 L CA -0.007 54.913 54.840 0.134 0.000 0.860 1793 L CB 0.176 42.343 42.059 0.180 0.000 1.086 1793 L HN 0.606 nan 8.230 nan 0.000 0.482 1794 E N 0.511 120.786 120.200 0.126 0.000 2.537 1794 E HA 0.481 4.831 4.350 -0.000 0.000 0.301 1794 E C -1.944 174.728 176.600 0.120 0.000 0.990 1794 E CA -0.411 56.063 56.400 0.124 0.000 0.828 1794 E CB 1.736 31.524 29.700 0.147 0.000 1.243 1794 E HN -0.063 nan 8.360 nan 0.000 0.414 1795 L N 5.146 126.434 121.223 0.109 0.000 2.438 1795 L HA 0.828 5.167 4.340 -0.000 0.000 0.270 1795 L C -1.524 175.417 176.870 0.117 0.000 0.972 1795 L CA -0.768 54.135 54.840 0.106 0.000 0.831 1795 L CB 1.843 43.951 42.059 0.083 0.000 1.273 1795 L HN 0.536 nan 8.230 nan 0.000 0.405 1796 V N 1.458 121.465 119.914 0.155 0.000 2.769 1796 V HA 0.734 4.853 4.120 -0.000 0.000 0.312 1796 V C -0.675 175.520 176.094 0.168 0.000 1.061 1796 V CA -0.759 61.646 62.300 0.176 0.000 0.931 1796 V CB 1.884 33.853 31.823 0.243 0.000 1.010 1796 V HN 0.790 nan 8.190 nan 0.000 0.433 1797 K N 1.896 122.309 120.400 0.021 0.000 2.375 1797 K HA 0.910 5.230 4.320 -0.000 0.000 0.249 1797 K C -0.085 176.230 176.600 -0.474 0.000 0.942 1797 K CA -0.198 55.956 56.287 -0.222 0.000 0.806 1797 K CB 2.412 34.839 32.500 -0.121 0.000 1.227 1797 K HN 1.293 nan 8.250 nan 0.000 0.430 1798 G N 0.038 108.206 108.800 -1.053 0.000 2.428 1798 G HA2 0.442 4.402 3.960 -0.000 0.000 0.305 1798 G HA3 0.442 4.402 3.960 -0.000 0.000 0.305 1798 G C -1.392 173.208 174.900 -0.500 0.000 1.260 1798 G CA -0.523 44.169 45.100 -0.679 0.000 0.853 1798 G HN 0.568 nan 8.290 nan 0.000 0.480 1799 T N -2.345 112.240 114.554 0.053 0.000 2.896 1799 T HA 0.808 5.157 4.350 -0.000 0.000 0.297 1799 T C -0.987 173.995 174.700 0.470 0.000 1.108 1799 T CA -0.538 61.708 62.100 0.244 0.000 1.004 1799 T CB 2.022 70.944 68.868 0.089 0.000 1.159 1799 T HN 1.982 nan 8.240 nan 0.000 0.499 1800 Y N -1.698 118.786 120.300 0.306 0.000 2.609 1800 Y HA 0.829 5.378 4.550 -0.000 0.000 0.336 1800 Y C -0.992 175.023 175.900 0.192 0.000 1.129 1800 Y CA -0.996 57.232 58.100 0.214 0.000 1.040 1800 Y CB 1.641 40.196 38.460 0.158 0.000 1.310 1800 Y HN 0.908 nan 8.280 nan 0.000 0.460 1801 T N 0.654 115.356 114.554 0.247 0.000 2.916 1801 T HA 0.429 4.779 4.350 -0.000 0.000 0.305 1801 T C -0.076 174.775 174.700 0.252 0.000 1.119 1801 T CA 0.003 62.200 62.100 0.163 0.000 1.008 1801 T CB 1.337 70.258 68.868 0.088 0.000 1.129 1801 T HN 1.096 nan 8.240 nan 0.000 0.480 1802 T N -0.330 114.358 114.554 0.224 0.000 3.132 1802 T HA 0.251 4.601 4.350 -0.000 0.000 0.274 1802 T C 0.644 175.409 174.700 0.109 0.000 1.011 1802 T CA -0.134 62.066 62.100 0.165 0.000 0.899 1802 T CB 0.070 69.042 68.868 0.173 0.000 1.089 1802 T HN 0.409 nan 8.240 nan 0.000 0.543 1803 D N 3.007 123.465 120.400 0.097 0.000 2.219 1803 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 1803 D C 1.081 177.412 176.300 0.053 0.000 0.970 1803 D CA 1.066 55.107 54.000 0.068 0.000 0.851 1803 D CB -0.135 40.699 40.800 0.056 0.000 0.943 1803 D HN 0.671 nan 8.370 nan 0.000 0.488 1804 D N -0.374 120.058 120.400 0.054 0.000 2.413 1804 D HA 0.057 4.697 4.640 -0.000 0.000 0.237 1804 D C -0.333 175.989 176.300 0.038 0.000 1.171 1804 D CA -0.204 53.821 54.000 0.042 0.000 0.839 1804 D CB -0.516 40.308 40.800 0.041 0.000 0.950 1804 D HN 0.004 nan 8.370 nan 0.000 0.499 1805 S N -1.465 114.260 115.700 0.041 0.000 2.537 1805 S HA 0.464 4.934 4.470 -0.000 0.000 0.270 1805 S C -2.374 172.245 174.600 0.032 0.000 1.142 1805 S CA -1.081 57.139 58.200 0.034 0.000 0.870 1805 S CB 2.210 65.431 63.200 0.036 0.000 1.112 1805 S HN -0.163 nan 8.310 nan 0.000 0.466 1806 P HA 0.070 nan 4.420 nan 0.000 0.226 1806 P C 0.548 177.863 177.300 0.025 0.000 1.153 1806 P CA 0.399 63.512 63.100 0.022 0.000 0.777 1806 P CB -0.018 31.690 31.700 0.015 0.000 0.794 1807 S N 0.693 116.408 115.700 0.026 0.000 2.564 1807 S HA 0.059 4.529 4.470 -0.000 0.000 0.278 1807 S C 0.777 175.409 174.600 0.053 0.000 1.333 1807 S CA -0.406 57.812 58.200 0.030 0.000 1.048 1807 S CB 0.093 63.301 63.200 0.013 0.000 0.900 1807 S HN 0.009 nan 8.310 nan 0.000 0.505 1808 D N 3.303 123.748 120.400 0.075 0.000 2.325 1808 D HA 0.216 4.856 4.640 -0.000 0.000 0.225 1808 D C -0.284 176.096 176.300 0.134 0.000 1.096 1808 D CA 0.440 54.514 54.000 0.125 0.000 0.844 1808 D CB 0.165 41.058 40.800 0.155 0.000 0.925 1808 D HN 0.411 nan 8.370 nan 0.000 0.513 1809 I N 0.886 121.474 120.570 0.029 0.000 2.466 1809 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 1809 I C -0.397 175.659 176.117 -0.102 0.000 1.026 1809 I CA -0.731 60.507 61.300 -0.103 0.000 1.078 1809 I CB 2.146 40.031 38.000 -0.190 0.000 1.249 1809 I HN -0.201 nan 8.210 nan 0.000 0.429 1810 A N 5.502 128.211 122.820 -0.185 0.000 2.320 1810 A HA 0.736 5.056 4.320 -0.000 0.000 0.334 1810 A C -0.734 176.687 177.584 -0.271 0.000 1.147 1810 A CA -0.540 51.383 52.037 -0.191 0.000 0.820 1810 A CB 0.937 19.809 19.000 -0.213 0.000 1.218 1810 A HN 0.712 nan 8.150 nan 0.000 0.482 1811 E N 1.242 121.331 120.200 -0.185 0.000 2.145 1811 E HA 0.401 4.750 4.350 -0.000 0.000 0.270 1811 E C -1.146 175.366 176.600 -0.146 0.000 0.906 1811 E CA -0.635 55.663 56.400 -0.171 0.000 0.761 1811 E CB 1.571 31.199 29.700 -0.120 0.000 1.116 1811 E HN 0.419 nan 8.360 nan 0.000 0.408 1812 I N 3.141 123.610 120.570 -0.169 0.000 2.315 1812 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 1812 I C 0.468 176.582 176.117 -0.006 0.000 1.006 1812 I CA -0.615 60.621 61.300 -0.106 0.000 1.265 1812 I CB 0.751 38.602 38.000 -0.249 0.000 1.387 1812 I HN 0.496 nan 8.210 nan 0.000 0.475 1813 R N 6.833 127.353 120.500 0.034 0.000 2.404 1813 R HA 0.595 4.935 4.340 -0.000 0.000 0.291 1813 R C -1.000 175.357 176.300 0.095 0.000 1.025 1813 R CA -0.611 55.514 56.100 0.040 0.000 0.991 1813 R CB 0.969 31.289 30.300 0.033 0.000 1.053 1813 R HN 0.549 nan 8.270 nan 0.000 0.479 1814 L N 3.048 124.325 121.223 0.091 0.000 2.436 1814 L HA 0.066 4.406 4.340 -0.000 0.000 0.265 1814 L C 0.930 177.862 176.870 0.102 0.000 1.168 1814 L CA -0.451 54.465 54.840 0.127 0.000 0.815 1814 L CB 0.868 43.006 42.059 0.132 0.000 1.109 1814 L HN 0.772 nan 8.230 nan 0.000 0.462 1815 D N 0.617 121.081 120.400 0.107 0.000 2.149 1815 D HA -0.012 4.627 4.640 -0.000 0.000 0.201 1815 D C 0.309 176.654 176.300 0.076 0.000 0.972 1815 D CA 1.472 55.523 54.000 0.085 0.000 0.835 1815 D CB 0.344 41.193 40.800 0.082 0.000 0.966 1815 D HN 0.383 nan 8.370 nan 0.000 0.476 1816 K N 0.973 121.423 120.400 0.083 0.000 2.397 1816 K HA 0.323 4.643 4.320 -0.000 0.000 0.253 1816 K C -0.315 176.332 176.600 0.079 0.000 0.932 1816 K CA -0.676 55.657 56.287 0.076 0.000 0.795 1816 K CB 3.418 35.961 32.500 0.073 0.000 1.159 1816 K HN -0.160 nan 8.250 nan 0.000 0.424 1817 V N -0.048 119.908 119.914 0.069 0.000 2.999 1817 V HA 0.222 4.342 4.120 -0.000 0.000 0.307 1817 V C -0.059 176.060 176.094 0.042 0.000 1.084 1817 V CA -0.392 61.937 62.300 0.049 0.000 1.155 1817 V CB 1.032 32.885 31.823 0.050 0.000 0.975 1817 V HN 0.382 nan 8.190 nan 0.000 0.490 1818 V N 5.373 125.298 119.914 0.019 0.000 2.326 1818 V HA 0.412 4.532 4.120 -0.000 0.000 0.281 1818 V C -2.396 173.670 176.094 -0.047 0.000 1.015 1818 V CA -1.528 60.789 62.300 0.028 0.000 0.823 1818 V CB 1.271 33.149 31.823 0.092 0.000 1.009 1818 V HN 0.916 nan 8.190 nan 0.000 0.436 1819 P HA 0.334 nan 4.420 nan 0.000 0.276 1819 P C -0.636 176.610 177.300 -0.091 0.000 1.243 1819 P CA -0.091 62.967 63.100 -0.070 0.000 0.768 1819 P CB 0.641 32.329 31.700 -0.021 0.000 0.856 1820 L N 3.329 124.446 121.223 -0.176 0.000 2.325 1820 L HA 0.397 4.736 4.340 -0.000 0.000 0.279 1820 L C 0.849 177.698 176.870 -0.035 0.000 1.054 1820 L CA -0.812 53.869 54.840 -0.265 0.000 0.804 1820 L CB 0.834 42.620 42.059 -0.455 0.000 1.200 1820 L HN 0.198 nan 8.230 nan 0.000 0.436 1821 K N 2.193 122.694 120.400 0.168 0.000 2.322 1821 K HA 0.116 4.435 4.320 -0.000 0.000 0.283 1821 K C -0.062 176.581 176.600 0.072 0.000 1.042 1821 K CA -0.330 56.026 56.287 0.115 0.000 0.958 1821 K CB 0.946 33.519 32.500 0.122 0.000 0.984 1821 K HN 0.503 nan 8.250 nan 0.000 0.473 1822 E N 2.554 122.749 120.200 -0.008 0.000 2.502 1822 E HA -0.171 4.179 4.350 -0.000 0.000 0.261 1822 E C -0.605 175.974 176.600 -0.035 0.000 0.974 1822 E CA 0.459 56.830 56.400 -0.048 0.000 0.936 1822 E CB 0.061 29.729 29.700 -0.055 0.000 0.926 1822 E HN 0.612 nan 8.360 nan 0.000 0.459 1823 N N 0.995 119.660 118.700 -0.057 0.000 2.725 1823 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 1823 N C -1.448 174.031 175.510 -0.052 0.000 1.103 1823 N CA 0.460 53.476 53.050 -0.057 0.000 0.707 1823 N CB -0.678 37.776 38.487 -0.055 0.000 1.043 1823 N HN 0.113 nan 8.380 nan 0.000 0.553 1824 V N 0.223 120.122 119.914 -0.025 0.000 2.555 1824 V HA 0.270 4.390 4.120 -0.000 0.000 0.302 1824 V C 0.479 176.505 176.094 -0.112 0.000 1.038 1824 V CA -0.788 61.457 62.300 -0.091 0.000 0.887 1824 V CB 1.974 33.730 31.823 -0.112 0.000 0.991 1824 V HN 0.069 nan 8.190 nan 0.000 0.434 1825 K N 3.407 123.690 120.400 -0.196 0.000 2.349 1825 K HA 0.343 4.663 4.320 -0.000 0.000 0.289 1825 K C -1.259 175.182 176.600 -0.265 0.000 1.064 1825 K CA 0.112 56.318 56.287 -0.135 0.000 0.947 1825 K CB 0.177 32.644 32.500 -0.055 0.000 1.007 1825 K HN 0.559 nan 8.250 nan 0.000 0.478 1826 Y N 1.397 121.517 120.300 -0.300 0.000 2.534 1826 Y HA 0.619 5.168 4.550 -0.000 0.000 0.329 1826 Y C 0.180 175.822 175.900 -0.430 0.000 1.154 1826 Y CA -0.859 56.989 58.100 -0.420 0.000 1.192 1826 Y CB 2.069 39.910 38.460 -1.032 0.000 1.275 1826 Y HN 0.564 nan 8.280 nan 0.000 0.491 1827 A N 1.135 123.846 122.820 -0.182 0.000 2.414 1827 A HA 0.685 5.005 4.320 -0.000 0.000 0.306 1827 A C -1.805 175.800 177.584 0.035 0.000 1.054 1827 A CA -0.730 51.159 52.037 -0.247 0.000 0.724 1827 A CB 1.535 19.949 19.000 -0.977 0.000 1.267 1827 A HN 0.558 nan 8.150 nan 0.000 0.418 1828 V N 2.551 122.552 119.914 0.146 0.000 2.555 1828 V HA 0.834 4.954 4.120 -0.000 0.000 0.302 1828 V C -0.298 175.687 176.094 -0.182 0.000 1.038 1828 V CA -0.697 61.548 62.300 -0.093 0.000 0.887 1828 V CB 1.515 33.071 31.823 -0.446 0.000 0.991 1828 V HN 1.010 nan 8.190 nan 0.000 0.434 1829 R N 5.338 125.717 120.500 -0.201 0.000 2.532 1829 R HA 0.662 5.002 4.340 -0.000 0.000 0.297 1829 R C -2.112 174.122 176.300 -0.110 0.000 0.984 1829 R CA -0.722 55.294 56.100 -0.141 0.000 0.884 1829 R CB 1.825 32.048 30.300 -0.129 0.000 1.182 1829 R HN 0.696 nan 8.270 nan 0.000 0.442 1830 L N 4.072 125.252 121.223 -0.073 0.000 2.322 1830 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 1830 L C -0.917 175.964 176.870 0.018 0.000 1.014 1830 L CA -0.284 54.545 54.840 -0.019 0.000 0.815 1830 L CB 1.456 43.495 42.059 -0.033 0.000 1.247 1830 L HN 0.639 nan 8.230 nan 0.000 0.421 1831 R N 3.763 124.299 120.500 0.059 0.000 2.343 1831 R HA 0.473 4.813 4.340 -0.000 0.000 0.320 1831 R C -1.042 175.261 176.300 0.004 0.000 0.956 1831 R CA -0.746 55.350 56.100 -0.007 0.000 0.836 1831 R CB 1.256 31.591 30.300 0.060 0.000 1.151 1831 R HN 0.560 nan 8.270 nan 0.000 0.450 1832 N N 1.853 120.449 118.700 -0.173 0.000 2.272 1832 N HA 0.388 5.128 4.740 -0.000 0.000 0.305 1832 N C -1.788 173.567 175.510 -0.258 0.000 1.103 1832 N CA -0.543 52.516 53.050 0.015 0.000 0.791 1832 N CB 1.236 39.808 38.487 0.142 0.000 1.356 1832 N HN 0.346 nan 8.380 nan 0.000 0.486 1833 Y N 0.606 121.041 120.300 0.225 0.000 2.421 1833 Y HA 0.694 5.244 4.550 -0.000 0.000 0.339 1833 Y C 0.836 176.794 175.900 0.097 0.000 0.996 1833 Y CA -0.368 57.814 58.100 0.136 0.000 1.046 1833 Y CB 2.060 40.561 38.460 0.068 0.000 1.226 1833 Y HN 0.753 nan 8.280 nan 0.000 0.445 1834 G N 0.493 109.386 108.800 0.155 0.000 2.320 1834 G HA2 0.165 4.125 3.960 -0.000 0.000 0.274 1834 G HA3 0.165 4.125 3.960 -0.000 0.000 0.274 1834 G C -1.201 173.698 174.900 -0.002 0.000 1.324 1834 G CA -0.940 44.086 45.100 -0.123 0.000 0.957 1834 G HN 0.526 nan 8.290 nan 0.000 0.481 1835 S N -0.170 115.492 115.700 -0.064 0.000 2.655 1835 S HA 0.575 5.044 4.470 -0.000 0.000 0.265 1835 S C 0.725 175.475 174.600 0.250 0.000 1.240 1835 S CA -0.629 57.620 58.200 0.081 0.000 0.986 1835 S CB 0.617 63.836 63.200 0.031 0.000 0.985 1835 S HN 0.673 nan 8.310 nan 0.000 0.562 1836 R N 1.320 121.908 120.500 0.146 0.000 2.640 1836 R HA 0.152 4.492 4.340 -0.000 0.000 0.270 1836 R C 0.537 176.941 176.300 0.174 0.000 1.024 1836 R CA 0.286 56.470 56.100 0.140 0.000 1.085 1836 R CB -0.097 30.247 30.300 0.074 0.000 0.963 1836 R HN 0.776 nan 8.270 nan 0.000 0.426 1837 T N -1.147 113.510 114.554 0.172 0.000 2.940 1837 T HA 0.641 4.991 4.350 -0.000 0.000 0.288 1837 T C 0.300 175.043 174.700 0.071 0.000 1.045 1837 T CA -0.916 61.255 62.100 0.118 0.000 1.018 1837 T CB 1.730 70.644 68.868 0.076 0.000 1.151 1837 T HN 0.630 nan 8.240 nan 0.000 0.529 1838 A N 1.568 124.375 122.820 -0.023 0.000 2.455 1838 A HA 0.523 4.843 4.320 -0.000 0.000 0.244 1838 A C 0.461 177.752 177.584 -0.488 0.000 1.099 1838 A CA -0.100 51.801 52.037 -0.227 0.000 0.786 1838 A CB -0.813 18.025 19.000 -0.270 0.000 1.051 1838 A HN 1.233 nan 8.150 nan 0.000 0.508 1839 N N -1.966 116.215 118.700 -0.864 0.000 2.732 1839 N HA 0.609 5.349 4.740 -0.000 0.000 0.259 1839 N C -0.358 174.276 175.510 -1.460 0.000 1.402 1839 N CA -0.301 52.001 53.050 -1.246 0.000 0.829 1839 N CB 0.993 38.839 38.487 -1.068 0.000 1.495 1839 N HN 0.783 nan 8.380 nan 0.000 0.511 1840 G N -0.911 107.020 108.800 -1.448 0.000 2.462 1840 G HA2 0.498 4.458 3.960 -0.000 0.000 0.319 1840 G HA3 0.498 4.458 3.960 -0.000 0.000 0.319 1840 G C -1.290 172.927 174.900 -1.138 0.000 1.171 1840 G CA -0.137 44.082 45.100 -1.468 0.000 0.920 1840 G HN 0.664 nan 8.290 nan 0.000 0.499 1841 D N -1.688 118.383 120.400 -0.549 0.000 2.610 1841 D HA 0.482 5.122 4.640 -0.000 0.000 0.271 1841 D C 0.700 177.054 176.300 0.089 0.000 1.174 1841 D CA 0.516 54.412 54.000 -0.172 0.000 0.949 1841 D CB 1.734 42.450 40.800 -0.140 0.000 1.430 1841 D HN 1.201 nan 8.370 nan 0.000 0.467 1842 G N 0.499 109.363 108.800 0.107 0.000 2.246 1842 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.273 1842 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.273 1842 G C 0.699 175.690 174.900 0.151 0.000 1.055 1842 G CA 0.506 45.670 45.100 0.107 0.000 0.851 1842 G HN 0.652 nan 8.290 nan 0.000 0.500 1846 T N 0.849 115.494 114.554 0.152 0.000 2.841 1846 T HA 0.774 5.124 4.350 -0.000 0.000 0.285 1846 T C -0.962 173.826 174.700 0.147 0.000 0.991 1846 T CA -0.699 61.477 62.100 0.126 0.000 0.966 1846 T CB 2.278 71.189 68.868 0.072 0.000 0.962 1846 T HN 0.303 nan 8.240 nan 0.000 0.438 1847 V N 3.295 123.317 119.914 0.181 0.000 2.376 1847 V HA 0.469 4.589 4.120 -0.000 0.000 0.287 1847 V C -0.249 175.933 176.094 0.147 0.000 1.015 1847 V CA -0.755 61.645 62.300 0.167 0.000 0.834 1847 V CB 1.369 33.330 31.823 0.230 0.000 1.001 1847 V HN 1.001 nan 8.190 nan 0.000 0.428 1848 Q N 4.046 123.908 119.800 0.103 0.000 2.322 1848 Q HA 0.385 4.725 4.340 -0.000 0.000 0.256 1848 Q C -0.524 175.538 176.000 0.102 0.000 0.960 1848 Q CA -0.020 55.840 55.803 0.094 0.000 0.934 1848 Q CB 0.976 29.751 28.738 0.062 0.000 1.200 1848 Q HN 0.785 nan 8.270 nan 0.000 0.435 1849 C N 6.351 125.735 119.300 0.141 0.000 2.520 1849 C HA 0.343 4.803 4.460 -0.000 0.000 0.376 1849 C C -1.118 173.940 174.990 0.114 0.000 1.268 1849 C CA -1.098 58.012 59.018 0.154 0.000 2.414 1849 C CB 0.679 28.582 27.740 0.272 0.000 2.521 1849 C HN 0.836 nan 8.230 nan 0.000 0.618 1850 P HA -0.048 nan 4.420 nan 0.000 0.225 1850 P C 0.567 177.908 177.300 0.068 0.000 1.156 1850 P CA 1.132 64.270 63.100 0.064 0.000 0.787 1850 P CB -0.157 31.568 31.700 0.042 0.000 0.802 1851 D N -1.583 118.876 120.400 0.099 0.000 2.378 1851 D HA 0.076 4.716 4.640 -0.000 0.000 0.227 1851 D C 1.529 177.880 176.300 0.086 0.000 1.012 1851 D CA 0.904 54.963 54.000 0.098 0.000 0.905 1851 D CB -0.770 40.117 40.800 0.143 0.000 0.895 1851 D HN 0.240 nan 8.370 nan 0.000 0.532 1852 G N -0.908 107.938 108.800 0.077 0.000 2.284 1852 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.216 1852 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.216 1852 G C 0.232 175.158 174.900 0.043 0.000 1.009 1852 G CA -0.055 45.076 45.100 0.051 0.000 0.625 1852 G HN 0.386 nan 8.290 nan 0.000 0.501 1853 V N 2.607 122.560 119.914 0.064 0.000 2.572 1853 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 1853 V C 0.753 176.866 176.094 0.032 0.000 1.039 1853 V CA 0.744 63.044 62.300 0.001 0.000 1.055 1853 V CB 1.254 33.047 31.823 -0.049 0.000 0.969 1853 V HN 0.328 nan 8.190 nan 0.000 0.482 1854 T N 6.365 120.892 114.554 -0.044 0.000 2.744 1854 T HA 0.503 4.853 4.350 -0.000 0.000 0.291 1854 T C -0.403 174.229 174.700 -0.114 0.000 0.957 1854 T CA 0.035 62.129 62.100 -0.010 0.000 1.002 1854 T CB 0.114 68.972 68.868 -0.017 0.000 0.919 1854 T HN 0.331 nan 8.240 nan 0.000 0.468 1855 F N 2.120 121.963 119.950 -0.178 0.000 2.404 1855 F HA 0.354 4.881 4.527 -0.000 0.000 0.345 1855 F C 1.203 176.779 175.800 -0.373 0.000 1.110 1855 F CA -0.513 57.288 58.000 -0.332 0.000 1.130 1855 F CB 1.268 39.995 39.000 -0.455 0.000 1.129 1855 F HN 0.345 nan 8.300 nan 0.000 0.500 1856 T N 4.839 119.247 114.554 -0.244 0.000 2.770 1856 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 1856 T C -0.835 173.708 174.700 -0.262 0.000 0.988 1856 T CA -0.393 61.609 62.100 -0.163 0.000 0.957 1856 T CB 0.264 69.093 68.868 -0.066 0.000 0.930 1856 T HN 0.127 nan 8.240 nan 0.000 0.443 1857 F N 2.495 122.519 119.950 0.123 0.000 2.443 1857 F HA 0.640 5.167 4.527 -0.000 0.000 0.335 1857 F C 0.901 176.754 175.800 0.088 0.000 1.104 1857 F CA -0.635 57.435 58.000 0.117 0.000 1.013 1857 F CB 1.673 40.693 39.000 0.034 0.000 1.136 1857 F HN 0.564 nan 8.300 nan 0.000 0.470 1858 S N 0.130 115.999 115.700 0.281 0.000 2.588 1858 S HA 0.598 5.068 4.470 -0.000 0.000 0.275 1858 S C -0.813 173.894 174.600 0.178 0.000 1.130 1858 S CA -0.984 57.331 58.200 0.191 0.000 0.855 1858 S CB 1.403 64.687 63.200 0.140 0.000 1.116 1858 S HN 0.403 nan 8.310 nan 0.000 0.472 1859 T N 1.564 116.203 114.554 0.141 0.000 2.901 1859 T HA 0.380 4.730 4.350 -0.000 0.000 0.301 1859 T C 0.010 174.789 174.700 0.131 0.000 1.012 1859 T CA -0.163 62.012 62.100 0.125 0.000 1.135 1859 T CB 0.111 69.043 68.868 0.107 0.000 0.936 1859 T HN 0.859 nan 8.240 nan 0.000 0.539 1860 C N 3.234 122.603 119.300 0.114 0.000 2.411 1860 C HA 0.536 4.996 4.460 -0.000 0.000 0.330 1860 C C 2.094 177.144 174.990 0.100 0.000 1.224 1860 C CA -0.234 58.849 59.018 0.110 0.000 1.770 1860 C CB 0.615 28.361 27.740 0.011 0.000 2.297 1860 C HN 1.057 nan 8.230 nan 0.000 0.507 1861 S N 3.773 119.565 115.700 0.153 0.000 2.423 1861 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 1861 S C 1.347 175.995 174.600 0.080 0.000 1.014 1861 S CA 1.131 59.414 58.200 0.138 0.000 0.965 1861 S CB -0.463 62.867 63.200 0.217 0.000 0.785 1861 S HN 0.832 nan 8.310 nan 0.000 0.495 1862 L N 1.365 122.592 121.223 0.006 0.000 2.551 1862 L HA 0.179 4.519 4.340 -0.000 0.000 0.228 1862 L C 1.303 178.151 176.870 -0.035 0.000 1.153 1862 L CA 0.236 55.036 54.840 -0.067 0.000 0.851 1862 L CB -0.394 41.508 42.059 -0.261 0.000 0.959 1862 L HN 0.292 nan 8.230 nan 0.000 0.451 1863 S N -0.422 115.278 115.700 -0.001 0.000 2.438 1863 S HA 0.274 4.744 4.470 -0.000 0.000 0.293 1863 S C 0.859 175.485 174.600 0.043 0.000 1.141 1863 S CA -0.380 57.836 58.200 0.028 0.000 1.080 1863 S CB 0.944 64.177 63.200 0.054 0.000 0.978 1863 S HN 0.297 nan 8.310 nan 0.000 0.479 1864 S N 3.417 119.140 115.700 0.037 0.000 2.733 1864 S HA 0.166 4.636 4.470 -0.000 0.000 0.247 1864 S C 0.773 175.385 174.600 0.020 0.000 1.043 1864 S CA -0.384 57.835 58.200 0.031 0.000 1.066 1864 S CB -0.266 62.945 63.200 0.017 0.000 1.045 1864 S HN 0.633 nan 8.310 nan 0.000 0.586 1865 N N 1.449 120.171 118.700 0.037 0.000 2.336 1865 N HA 0.310 5.050 4.740 -0.000 0.000 0.189 1865 N C 1.183 176.709 175.510 0.028 0.000 1.113 1865 N CA 0.952 54.003 53.050 0.001 0.000 0.858 1865 N CB 0.200 38.703 38.487 0.026 0.000 0.970 1865 N HN 0.614 nan 8.380 nan 0.000 0.471 1866 G N -1.859 107.031 108.800 0.149 0.000 2.284 1866 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.201 1866 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.201 1866 G C 0.152 175.313 174.900 0.435 0.000 0.998 1866 G CA 0.009 45.260 45.100 0.251 0.000 0.651 1866 G HN 0.324 nan 8.290 nan 0.000 0.489 1867 T N 2.565 117.369 114.554 0.418 0.000 2.928 1867 T HA 0.475 4.825 4.350 -0.000 0.000 0.305 1867 T C 0.500 175.306 174.700 0.176 0.000 1.035 1867 T CA 1.094 63.342 62.100 0.246 0.000 1.145 1867 T CB 0.898 69.861 68.868 0.158 0.000 0.963 1867 T HN 0.976 nan 8.240 nan 0.000 0.545 1868 N N 1.412 120.205 118.700 0.156 0.000 3.418 1868 N HA 0.147 4.887 4.740 -0.000 0.000 0.316 1868 N C 0.891 176.471 175.510 0.118 0.000 1.601 1868 N CA -0.884 52.245 53.050 0.132 0.000 0.805 1868 N CB 0.271 38.835 38.487 0.128 0.000 1.873 1868 N HN 0.331 nan 8.380 nan 0.000 0.615 1869 Q N -0.629 119.233 119.800 0.104 0.000 2.234 1869 Q HA -0.075 4.265 4.340 -0.000 0.000 0.206 1869 Q C 0.284 176.320 176.000 0.059 0.000 0.980 1869 Q CA 2.362 58.209 55.803 0.073 0.000 0.869 1869 Q CB -1.105 27.692 28.738 0.099 0.000 0.912 1869 Q HN 0.722 nan 8.270 nan 0.000 0.436 1870 T N 0.792 115.422 114.554 0.126 0.000 3.010 1870 T HA 0.097 4.447 4.350 -0.000 0.000 0.252 1870 T C 0.864 175.732 174.700 0.280 0.000 1.047 1870 T CA 0.814 63.011 62.100 0.161 0.000 1.140 1870 T CB 0.197 69.131 68.868 0.110 0.000 0.885 1870 T HN 0.539 nan 8.240 nan 0.000 0.464 1871 R N -0.494 120.148 120.500 0.237 0.000 2.764 1871 R HA 0.659 4.999 4.340 -0.000 0.000 0.270 1871 R C -0.039 176.145 176.300 -0.194 0.000 1.014 1871 R CA -0.401 55.686 56.100 -0.022 0.000 0.904 1871 R CB 1.103 31.359 30.300 -0.074 0.000 1.236 1871 R HN 0.207 nan 8.270 nan 0.000 0.466 1872 G N 0.552 108.864 108.800 -0.814 0.000 2.456 1872 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.204 1872 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.204 1872 G C -1.213 173.167 174.900 -0.867 0.000 1.193 1872 G CA -0.546 43.738 45.100 -1.359 0.000 1.220 1872 G HN 0.592 nan 8.290 nan 0.000 0.565 1873 Q N -0.150 119.385 119.800 -0.443 0.000 2.169 1873 Q HA 0.688 5.027 4.340 -0.000 0.000 0.234 1873 Q C 0.739 176.766 176.000 0.045 0.000 0.980 1873 Q CA -0.208 55.514 55.803 -0.134 0.000 0.941 1873 Q CB 0.972 29.665 28.738 -0.075 0.000 1.199 1873 Q HN 1.194 nan 8.270 nan 0.000 0.496 1874 I N 0.351 120.897 120.570 -0.040 0.000 7.141 1874 I HA -0.242 3.928 4.170 -0.000 0.000 0.126 1874 I C -1.783 174.293 176.117 -0.068 0.000 1.833 1874 I CA -0.179 61.069 61.300 -0.087 0.000 2.047 1874 I CB -0.661 37.283 38.000 -0.093 0.000 3.597 1874 I HN 0.476 nan 8.210 nan 0.000 0.172 1875 P HA -0.131 nan 4.420 nan 0.000 0.221 1875 P C 0.075 177.209 177.300 -0.275 0.000 1.150 1875 P CA 1.490 64.537 63.100 -0.088 0.000 0.800 1875 P CB 0.301 31.847 31.700 -0.256 0.000 0.787 1876 Q N -0.735 118.919 119.800 -0.242 0.000 2.418 1876 Q HA 0.589 4.929 4.340 -0.000 0.000 0.282 1876 Q C -1.147 174.738 176.000 -0.192 0.000 1.044 1876 Q CA -0.988 54.674 55.803 -0.235 0.000 0.813 1876 Q CB 1.786 30.395 28.738 -0.214 0.000 1.428 1876 Q HN -0.043 nan 8.270 nan 0.000 0.402 1877 I N 2.111 122.515 120.570 -0.276 0.000 2.404 1877 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 1877 I C -0.601 175.329 176.117 -0.312 0.000 0.992 1877 I CA -1.047 59.997 61.300 -0.426 0.000 1.149 1877 I CB 1.570 39.256 38.000 -0.524 0.000 1.315 1877 I HN 0.417 nan 8.210 nan 0.000 0.446 1878 L N 7.630 128.629 121.223 -0.374 0.000 2.272 1878 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 1878 L C -0.822 175.975 176.870 -0.122 0.000 1.032 1878 L CA -0.692 54.015 54.840 -0.222 0.000 0.810 1878 L CB 0.666 42.583 42.059 -0.236 0.000 1.205 1878 L HN 0.553 nan 8.230 nan 0.000 0.422 1879 Y N 2.757 122.949 120.300 -0.180 0.000 2.625 1879 Y HA 0.739 5.289 4.550 -0.000 0.000 0.338 1879 Y C -1.326 174.562 175.900 -0.020 0.000 1.123 1879 Y CA -1.553 56.456 58.100 -0.152 0.000 1.046 1879 Y CB 1.390 39.791 38.460 -0.097 0.000 1.299 1879 Y HN 0.445 nan 8.280 nan 0.000 0.464 1880 Y N -0.880 119.387 120.300 -0.056 0.000 2.609 1880 Y HA 0.773 5.322 4.550 -0.000 0.000 0.342 1880 Y C -1.042 174.942 175.900 0.141 0.000 1.058 1880 Y CA -2.078 55.959 58.100 -0.104 0.000 1.055 1880 Y CB 1.507 39.908 38.460 -0.097 0.000 1.292 1880 Y HN 0.709 nan 8.280 nan 0.000 0.476 1881 R N 1.829 122.507 120.500 0.298 0.000 2.297 1881 R HA 0.600 4.940 4.340 -0.000 0.000 0.308 1881 R C -0.499 175.972 176.300 0.285 0.000 1.029 1881 R CA -0.393 55.842 56.100 0.224 0.000 0.929 1881 R CB 1.583 31.992 30.300 0.182 0.000 1.046 1881 R HN 1.018 nan 8.270 nan 0.000 0.461 1882 S N 0.000 115.814 115.700 0.191 0.000 2.498 1882 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1882 S CA 0.000 58.309 58.200 0.181 0.000 1.107 1882 S CB 0.000 63.334 63.200 0.223 0.000 0.593 1882 S HN 0.000 nan 8.310 nan 0.000 0.517